Data supporting "Molecular motion of a nanoscopic moonlander via translations and rotations of triphenylphosphine on graphite"

Data set containing vdW corrected DFT calculations using the plane wave periodic boundary condition code CASTEP for the calculations presented in: "Molecular motion of a nanoscopic moonlander via translations and rotations of triphenylphosphine on graphite".

The set contains an .xlsx file with a tabular overview of all data files and the calculated energies of those, and the corresponding .castep files